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Li4CrO5

Alexandria ALEX

Alex-ID: agm005255186 · Space group: P-1 (#2)

Basic Information

Formula
Li4CrO5
Alex-ID
agm005255186
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.51
ų
Cell a
5.0917
Å
Cell b
7.4014
Å
Cell c
6.6466
Å
α angle
92.38
°
β angle
58.69
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CrO5
Li
8.00 · 40.0%
Cr
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-1.9747
eV/atom
Corrected total energy
-123.6343
eV
Raw total energy
-112.5854
eV

Electronic Structure

Indirect band gap
1.1176
eV
Direct band gap
1.1539
eV
DOS at Fermi level
-0.0170
Total magnetisation
1.9817
μB

Additional Information

Prototype ID

AB4C5_422_spg2

Decomposition

Li3CrO4 Li2O LiO8

Computed at

2023-05-08 05:06:56.224396

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255186).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005255186
data_agm005255186
_cell_length_a     5.09171
_cell_length_b     7.40144
_cell_length_c     6.64656
_cell_angle_alpha  92.38115
_cell_angle_beta   58.69297
_cell_angle_gamma  119.83673
_cell_volume       177.50887
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.17584 0.80593 0.70305 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.38214 0.60144 0.90233 1.00000
  Li5 Li 0.97347 0.62147 0.38752 1.00000
  Li6 Li 0.02653 0.37853 0.61248 1.00000
  Li7 Li 0.61786 0.39856 0.09767 1.00000
  Li8 Li 0.82416 0.19407 0.29695 1.00000
  Cr1 Cr 0.68172 0.76925 0.17110 1.00000
  Cr2 Cr 0.31828 0.23075 0.82890 1.00000
  O1 O 0.97391 0.28803 0.95324 1.00000
  O2 O 0.29258 0.52017 0.22410 1.00000
  O3 O 0.47712 0.39070 0.48958 1.00000
  O4 O 0.58280 0.11601 0.65762 1.00000
  O5 O 0.84807 0.90831 0.85869 1.00000
  O6 O 0.15193 0.09169 0.14131 1.00000
  O7 O 0.41720 0.88399 0.34238 1.00000
  O8 O 0.52288 0.60930 0.51042 1.00000
  O9 O 0.70742 0.47983 0.77590 1.00000
  O10 O 0.02609 0.71197 0.04676 1.00000
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